ContaminantDB: Chlorfenson

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:37 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008083

Identification

Common Name

Chlorfenson

Class

Small Molecule

Description

Chlorfenson is developed by Moberg Derma for the treatment of onychomycosis (nail fungus) as the primary indication.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ovotran	MeSH
4-Chlorophenyl 4-chlorobenzenesulfonate	MeSH
Ovex	MeSH
4-Chlorophenyl 4-chlorobenzene-1-sulfonic acid	Generator
4-Chlorophenyl 4-chlorobenzene-1-sulphonate	Generator
4-Chlorophenyl 4-chlorobenzene-1-sulphonic acid	Generator

Chemical Formula

C₁₂H₈Cl₂O₃S

Average Molecular Mass

303.161 g/mol

Monoisotopic Mass

301.957 g/mol

CAS Registry Number

80-33-1

IUPAC Name

4-chlorophenyl 4-chlorobenzene-1-sulfonate

Traditional Name

mitran

SMILES

ClC1=CC=C(OS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

InChI Key

RZXLPPRPEOUENN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonate esters

Alternative Parents

Substituents

Benzenesulfonate ester
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Phenoxy compound
Chlorobenzene
Halobenzene
Organosulfonic acid ester
Aryl chloride
Aryl halide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfur compound
Organooxygen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

arenesulfonic acid (CHEBI:82155 )
Acaricides (C19024 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0079 g/L	ALOGPS
logP	3.5	ALOGPS
logP	4.4	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.55 m³·mol⁻¹	ChemAxon
Polarizability	28.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fba-3932000000-cd8150af5ed177a589e2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-820280808347adbf795b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-f2acf63136f6e84527d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4079000000-9b208a8f99686ced0e77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-5935a4a9b719161ed66f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-354b838677471abba08f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0159000000-e168eff7c0a62aca33d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0309000000-b71fddc59d57e32d88b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03mi-0901000000-0d0e5ce4813af28deb27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-87a84185985cfd9d911a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-672d46d9ae44803cf9e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-672d46d9ae44803cf9e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0790000000-b08eadc54c53dbfd187f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB05377

HMDB ID

HMDB0250095

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00043898

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

6383

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19024

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlorfenson (CHEM008083)

Structure for CHEM008083: Chlorfenson